3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile

C24H20F2N6 — CID 155792947

IUPAC3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESCc1c(F)ccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIInChI=1S/C24H20F2N6/c1-13-20(26)2-3-21-22(13)31-24(30-21)19-11-29-10-18(23(19)32-5-4-17(28)12-32)15-6-14(9-27)7-16(25)8-15/h2-3,6-8,10-11,17H,4-5,12,28H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyNWJHUIUKWIDBNZ-KRWDZBQOSA-N
MW430.46 g/mol
LogP4.29
Rot. Bonds3

About 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile

3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (PubChem CID 155792947) has the molecular formula C24H20F2N6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
PubChem CID155792947
Molecular FormulaC24H20F2N6
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
SMILESCc1c(F)ccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIInChI=1S/C24H20F2N6/c1-13-20(26)2-3-21-22(13)31-24(30-21)19-11-29-10-18(23(19)32-5-4-17(28)12-32)15-6-14(9-27)7-16(25)8-15/h2-3,6-8,10-11,17H,4-5,12,28H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyNWJHUIUKWIDBNZ-KRWDZBQOSA-N
XLogP4.29
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile (CID 155792947) is 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is Cc1c(F)ccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12.
What is the InChIKey of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
The InChIKey is NWJHUIUKWIDBNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20F2N6/c1-13-20(26)2-3-21-22(13)31-24(30-21)19-11-29-10-18(23(19)32-5-4-17(28)12-32)15-6-14(9-27)7-16(25)8-15/h2-3,6-8,10-11,17H,4-5,12,28H2,1H3,(H,30,31)/t17-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile?
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile has a molecular weight of 430.46 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile is sourced from PubChem (CID 155792947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).